2-Chloro-N-(4-(5-(3,4-dichlorophenyl)-3-(4-phenylbutoxy)-1H-1,2,4-triazol-1-yl)phenyl)acetamide

ID: ALA4130298

PubChem CID: 145955649

Max Phase: Preclinical

Molecular Formula: C26H23Cl3N4O2

Molecular Weight: 529.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCl)Nc1ccc(-n2nc(OCCCCc3ccccc3)nc2-c2ccc(Cl)c(Cl)c2)cc1

Standard InChI:  InChI=1S/C26H23Cl3N4O2/c27-17-24(34)30-20-10-12-21(13-11-20)33-25(19-9-14-22(28)23(29)16-19)31-26(32-33)35-15-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-14,16H,4-5,8,15,17H2,(H,30,34)

Standard InChI Key:  NEUFWEWCAAMACR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   25.2297  -23.5665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0469  -23.5665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3013  -22.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6383  -22.3077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9796  -22.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1604  -25.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1998  -26.6952    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   21.8732  -21.7835    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.2194  -23.3867    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   27.2498  -21.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.1948  -20.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9714  -20.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394  -19.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9145  -19.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0827  -18.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4738  -18.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6940  -18.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5294  -19.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  1 12  1  0
  3 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
  9 24  1  0
 10 25  1  0
 18 26  1  0
 26 27  1  0
 28 27  1  0
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 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4130298

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 529.86

Molecular Weight (Monoisotopic): 528.0887

AlogP: 6.82

#Rotatable Bonds: 10

Polar Surface Area: 69.04

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.80

CX LogD: 7.80

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.18

Np Likeness Score: -1.43

References

1. Wu G, Wang H, Zhou W, Zeng B, Mo W, Zhu K, Liu R, Zhou J, Chen C, Chen H..  (2018)  Synthesis and structure-activity relationship studies of MI-2 analogues as MALT1 inhibitors.,  26  (12): [PMID:29751989] [10.1016/j.bmc.2018.04.059]

Source

Source(1):

• Scientific Literature